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Molecule
Antioxidant 736
CAS: 96-66-2 · C22H30O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 96-66-2
- Molecular Formula
- C22H30O2S
- Molecular Mass
- 358.55 g/mol
Identifiers
CAS Registry Number
96-66-2
SMILES
Cc1cc(Sc2cc(C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChI Key
YFHKLSPMRRWLKI-UHFFFAOYSA-N
InChI
InChI=1S/C22H30O2S/c1-13-9-15(11-17(19(13)23)21(3,4)5)25-16-10-14(2)20(24)18(12-16)22(6,7)8/h9-12,23-24H,1-8H3
Names and Synonyms
- Antioxidant 736 Common Name
- Phenol, 4,4′-thiobis[2-(1,1-dimethylethyl)-6-methyl- Synonym
- o-Cresol, 4,4′-thiobis[6-tert-butyl- Synonym
- 4,4′-Thiobis[2-(1,1-dimethylethyl)-6-methylphenol] Synonym
- 4,4′-Thiobis(6-tert-butyl-o-cresol) Synonym
- 4,4′-Thiobis(2-methyl-6-tert-butylphenol) Synonym
- 4,4′-Thiobis(6-tert-butyl-2-methylphenol) Synonym
- Ethyl 736 Synonym
- 2,2′-Di-tert-Butyl-6,6′-dimethyl-4,4′-thiodiphenol Synonym
- Antioxidant E 736 Synonym
- E 736 Synonym
- TB 2 Synonym
- Ethyl Antioxidant 736 Synonym
- Antioxidant 736 Synonym
- 4,4′-Thiobis(2-tert-butyl-6-methylphenol) Synonym
- Ethyl AO 736 Synonym
- AO 736 Synonym
- TB 2 (antioxidant) Synonym
- NSC 58409 Synonym
- KY 736 Synonym
- 2-tert-Butyl-4-(3-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-6-methylphenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 358.55 g/mol | CAS Common Chemistry |
| 358.54700000000014 g/mol | RDKit | |
| 358.547 g/mol | RDKit | |
| 360.433 g/mol | chempirical lib | |
| Canonical SMILES | OC=1C(=CC(SC=2C=C(C(O)=C(C2)C(C)(C)C)C)=CC1C(C)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H30O2S/c1-13-9-15(11-17(19(13)23)21(3,4)5)25-16-10-14(2)20(24)18(12-16)22(6,7)8/h9-12,23-24H,1-8H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YFHKLSPMRRWLKI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 123-124 °C @ Solvent: Heptane | CAS Common Chemistry |
| Name | Antioxidant 736 | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 6.460840000000007 | RDKit |
| 6.4608 | RDKit | |
| Molar Refractivity | 107.21060000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| Exact Mass | 358.19665119999996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 358.55 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H30O2S.
